precursor

Showing entry for Isorhamnetin 3-O-glucoside

Identification

PhytoHub ID
PHUB000664
Name
Isorhamnetin 3-O-glucoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
478.406
Monoisotopic Mass
478.111126148
Chemical Formula
C22H22O12
IUPAC Name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
InChI Key
CQLRUIIRRZYHHS-LFXZADKFSA-N
InChI Identifier
InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1
SMILES
COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.22e+00 g/l
LogS (ALOGPS)
-2.59
LogP (ALOGPS)
0.64
Hydrogen Acceptors
12
Hydrogen Donors
7
Rotatable Bond Count
5
Polar Surface Area
195.6
Refractivity
113.75779999999996
Polarizability
45.52053789225719
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.98109237118166
pKa (strongest acidic)
6.374289082880093
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavonols

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Flavonoid glycosides
Direct Parent Name
Flavonoid-3-O-glycosides
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-O-methylated flavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Chromones", "Flavones", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenoxy compounds", "Polyols", "Primary alcohols", "Pyranones and derivatives", "Secondary alcohols", "Vinylogous acids"]
External Descriptor Annotations
["beta-D-glucoside", "glycosyloxyflavone", "monomethoxyflavone", "monosaccharide derivative", "trihydroxyflavone"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3p-methoxyflavonoid-skeleton", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Ether", "Flavone", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxyflavonoid", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenoxy compound", "Polyol", "Primary alcohol", "Pyran", "Pyranone", "Secondary alcohol", "Vinylogous acid"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(43.01783932,1.039655304);(44.02566392,0.9946682844);(59.01275342,1.967792096);(60.02057802,1.373763649);(73.04679982,2.119480583);(89.04171392,1.399739469);(131.0522772,4.756180344);(132.0601018,1.128219694);(145.0679264,0.8522115876);(146.075751,0.8488482045);(162.0706651,0.8006057587);(174.0706651,0.7645838862);(176.0863143,1.033659735);(205.089053,1.202185065);(206.0968776,0.7824402471);(235.0996163,2.225850404);(388.0972691,0.8687697398);(459.1105711,1.639626539);(460.1183957,1.215724992);(489.1211344,1.06559769);(490.128959,0.7166391777);(561.1606582,0.7171885868);(562.1684828,0.8153135971);(591.1712215,2.031871817);(592.1736937,0.8389172928);(592.1790461,0.7610245948);(604.1790461,1.341832475);(605.1868707,1.425510143);(607.1661356,4.978180857);(608.1686094,2.057252889);(609.1679009,0.8604636927)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(85.02853,0.03003003);(98.03162,0.00900901);(100.04813,0.00600601);(115.04032,0.00600601);(118.076,0.00600601);(121.02981,0.00800801);(127.03333,0.01401401);(127.04148,0.01101101);(139.03308,0.00800801);(145.04323,0.00800801);(146.05083,0.00700701);(153.01617,0.00800801);(183.04659,0.00700701);(245.04138,0.00600601);(257.05429,0.01101101);(264.3985,0.00500501);(274.03693,0.00600601);(274.04965,0.01601602);(276.05884,0.01101101);(276.47598,0.00600601);(285.03796,0.00500501);(285.04669,0.01601602);(302.02722,0.01401401);(302.04453,0.08008008);(303.05209,0.01101101);(304.04977,0.00700701);(307.68069,0.00600601);(316.98917,0.01201201);(317.02118,0.01701702);(317.06729,1.0);(317.99951,0.00500501);(318.06836,0.25125125);(319.05832,0.00600601);(319.07547,0.04004004);(413.08536,0.00500501);(479.1113,0.04804805);(479.13672,0.01301301)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(85.02857,0.00700701);(97.02786,0.01001001);(127.04153,0.01501502);(140.04054,0.00800801);(145.04794,0.01201201);(165.02527,0.01301301);(229.0545,0.01101101);(273.04922,0.00900901);(274.03772,0.02702703);(274.0531,0.01001001);(285.04776,0.01301301);(302.03809,0.05405405);(303.00888,0.00800801);(304.0484,0.01401401);(304.0675,0.01001001);(313.42365,0.00800801);(317.02591,0.02102102);(317.04266,0.04004004);(317.06647,1.0);(318.06165,0.06606607);(318.07193,0.16016016);(319.05807,0.02302302);(319.08237,0.04904905);(321.61172,0.00700701);(329.0701,0.01601602);(479.10931,0.02402402);(479.13531,0.01801802)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(61.02829,0.01201201);(81.02969,0.00700701);(85.0166,0.01301301);(85.02579,0.01301301);(86.03322,0.00900901);(127.04772,0.01101101);(139.04288,0.00700701);(183.73386,0.00500501);(222.02686,0.00800801);(229.05551,0.00800801);(246.05742,0.00800801);(275.05212,0.00700701);(276.73795,0.00500501);(285.01138,0.01001001);(285.0358,0.01401401);(286.04092,0.00700701);(287.05414,0.00800801);(302.03,0.02102102);(302.05359,0.05805806);(315.88727,0.00500501);(316.99097,0.00600601);(317.01602,0.00700701);(317.06598,1.0);(318.03528,0.01101101);(318.069,0.17317317);(319.07483,0.04204204);(320.08081,0.00700701);(329.06412,0.00900901)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(81.03532,0.00600601);(85.02538,0.02002002);(85.03228,0.00700701);(97.02782,0.01801802);(98.03201,0.01001001);(109.03368,0.00600601);(115.0376,0.00900901);(120.01878,0.01201201);(127.03795,0.01401401);(139.04372,0.01101101);(145.05258,0.00700701);(153.01973,0.01101101);(154.02133,0.00500501);(163.03534,0.00500501);(193.99496,0.00800801);(258.06241,0.00700701);(260.05725,0.00500501);(271.07803,0.00600601);(285.03375,0.01801802);(285.04956,0.00900901);(285.96188,0.00700701);(302.03568,0.03503504);(302.04636,0.02602603);(302.06461,0.00500501);(316.97302,0.00500501);(317.00085,0.02802803);(317.03497,0.03103103);(317.06476,1.0);(317.64917,0.00600601);(318.02057,0.00900901);(318.03394,0.00600601);(318.04871,0.01601602);(318.06754,0.0980981);(318.08066,0.06206206);(319.05585,0.00500501);(319.08322,0.03003003)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(200.29774,0.00800801);(276.32986,0.01401401);(303.1532,0.00700701);(317.01569,0.00700701);(317.03033,0.01401401);(317.06473,1.0);(317.12265,0.01201201);(317.44022,0.01301301);(317.9501,0.00600601);(318.05481,0.03203203);(318.06894,0.13013013);(318.07959,0.04504505);(319.06586,0.01801802);(319.08203,0.01701702);(320.06665,0.00900901);(320.24448,0.00700701);(361.09232,0.00800801);(461.09079,0.01001001);(479.11902,0.27227227)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(85.02204,0.01001001);(85.03013,0.00900901);(91.03864,0.00500501);(123.93936,0.00600601);(124.04415,0.00700701);(127.03491,0.00600601);(139.03281,0.00600601);(145.04939,0.01301301);(165.01927,0.00900901);(213.05116,0.00500501);(217.06703,0.00500501);(257.04883,0.00500501);(274.04233,0.01601602);(274.0629,0.00600601);(285.04312,0.02702703);(288.02475,0.00700701);(302.03821,0.07807808);(316.64035,0.00500501);(317.0394,0.02102102);(317.06699,1.0);(318.06979,0.14514515);(319.06882,0.00800801);(341.06088,0.01001001);(359.34869,0.00800801);(377.47556,0.00600601);(479.09225,0.01801802);(479.12787,0.04604605)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(57.03502,0.06206206);(69.03385,0.07707708);(79.6292,0.03603604);(82.76887,0.1041041);(85.02366,0.03803804);(85.02893,0.03803804);(87.66845,0.04104104);(92.02395,0.07007007);(93.032,0.13913914);(96.01643,0.08108108);(97.02711,0.07207207);(117.02565,0.05105105);(121.0292,0.05105105);(123.02129,0.07907908);(126.02802,0.06406406);(126.04177,0.05105105);(127.04005,0.04504505);(133.02669,0.05305305);(137.02531,0.06206206);(139.01717,0.04704705);(144.99968,0.07007007);(151.03841,0.12212212);(153.01909,1.0);(154.02814,0.17917918);(155.04739,0.09409409);(165.02103,0.1021021);(179.09103,0.04504505);(187.97581,0.09409409);(200.04956,0.07507508);(201.05171,0.05105105);(203.03143,0.03403403);(203.04044,0.07507508);(213.05547,0.06006006);(217.0412,0.08708709);(218.03079,0.06606607);(218.06401,0.04304304);(228.03526,0.06406406);(228.04301,0.26026026);(229.05397,0.3013013);(229.06412,0.14714715);(229.4426,0.03803804);(230.05106,0.04304304);(231.02916,0.07007007);(232.04189,0.04904905);(233.04646,0.03603604);(235.80737,0.04704705);(243.02853,0.04104104);(245.03723,0.05505506);(245.05005,0.19019019);(246.03169,0.0980981);(246.04521,0.12212212);(246.05743,0.11911912);(247.04823,0.07507508);(257.00708,0.0960961);(257.04202,0.18618619);(258.052,0.22022022);(261.85254,0.03603604);(271.81601,0.04704705);(273.01859,0.08108108);(273.03531,0.14914915);(274.02701,0.06206206);(274.04919,0.45445445);(275.04388,0.1021021);(284.03915,0.13413413);(285.03909,0.15615616);(286.06335,0.06806807);(289.06403,0.08708709);(301.02051,0.04904905);(301.03827,0.04304304);(302.03244,0.32032032);(302.04669,0.07907908);(303.05334,0.05305305);(317.00964,0.05505506);(317.06055,0.09209209);(317.07339,0.21721722);(319.07312,0.06206206)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(85.02744,0.07607608);(85.03493,0.01701702);(102.2946,0.00900901);(109.03063,0.00800801);(127.03973,0.01101101);(135.04854,0.01601602);(145.0459,0.01301301);(167.02296,0.00900901);(168.02643,0.00800801);(175.80933,0.02302302);(229.06493,0.01401401);(231.03232,0.01101101);(264.7439,0.01101101);(267.02939,0.01301301);(285.04849,0.02502503);(286.03561,0.01201201);(286.06116,0.01201201);(302.04376,0.02202202);(317.01147,0.02802803);(317.06757,1.0);(317.71097,0.00800801);(318.02808,0.01301301);(318.0683,0.25525526);(319.06464,0.01001001);(319.09055,0.01401401);(322.474,0.01301301);(329.05673,0.01601602);(329.08429,0.01101101)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(317.01782,0.01801802);(317.03378,0.02102102);(317.06604,1.0);(318.06876,0.17417417);(319.06195,0.01701702);(319.07767,0.01101101);(409.91299,0.00600601);(479.06097,0.00600601);(479.11743,0.23223223)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(69.03184,0.07007007);(87.04404,0.08808809);(92.0255,0.08108108);(93.02978,0.0980981);(93.03654,0.14714715);(97.02892,0.07707708);(99.04272,0.06006006);(109.03142,0.13713714);(121.03033,0.18618619);(126.0276,0.08808809);(133.03236,0.1021021);(139.03325,0.1021021);(139.04239,0.11611612);(151.03732,0.21121121);(153.01822,1.0);(164.79347,0.11211211);(200.04512,0.06306306);(201.05313,0.17217217);(211.02803,0.07007007);(224.35869,0.07007007);(228.03883,0.1961962);(229.04623,0.07407407);(229.05785,0.18218218);(230.05083,0.08108108);(245.03232,0.0950951);(245.04308,0.12312312);(246.04932,0.15415415);(246.06009,0.23523524);(257.03998,0.07007007);(260.01758,0.07007007);(273.03046,0.33733734);(274.04504,0.67667668);(280.74323,0.06006006);(284.02576,0.17217217);(284.04135,0.09109109);(285.03827,0.12612613);(301.04544,0.11611612);(302.0336,0.14014014);(302.04288,0.17917918);(302.05991,0.36836837);(313.0769,0.08808809);(315.04758,0.08808809);(317.05627,0.13713714);(317.07434,0.14014014);(318.04611,0.06006006);(318.07202,0.15815816);(368.03232,0.06306306)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(85.0297,0.07607608);(97.0295,0.02502503);(153.0202,0.07907908);(229.0512,0.03903904);(257.0462,0.02602603);(273.0404,0.02002002);(274.0499,0.04004004);(285.0418,0.04604605);(302.0441,0.13013013);(317.066,1.0);(479.1189,0.02202202)
LC-MS/MSLC-ESI-QTOFNegativehighView Spectrum(199.0435,0.09409409);(242.0267,0.21021021);(243.034,0.55155155);(257.0509,0.18018018);(270.0224,0.19419419);(271.0299,0.54454454);(285.0459,0.33033033);(299.0264,0.13913914);(314.0474,0.67267267);(315.0584,0.13113113);(477.1033,1.0)
LC-MS/MSLC-ESI-QTOFNegativemediumView Spectrum(151.004,0.04004004);(242.0237,0.03503504);(243.0302,0.67967968);(257.0467,0.2962963);(270.0189,0.06906907);(271.0255,0.76276276);(285.0414,0.66366366);(286.0503,0.21621622);(299.0214,0.25625626);(300.0293,0.13813814);(314.044,1.0);(315.0536,0.12712713);(477.1033,0.03003003)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(195.67593,0.00500501);(202.91174,0.01001001);(302.04367,0.00600601);(317.06531,1.0);(318.02277,0.00500501);(318.06812,0.22222222);(319.07721,0.02702703);(479.08978,0.03603604);(479.12051,0.24924925)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(69.0319,0.1001001);(85.03313,0.14214214);(92.02729,0.18518519);(93.02821,0.04604605);(93.03605,0.05005005);(99.03575,0.05705706);(109.02799,0.05905906);(111.00205,0.04804805);(119.00278,0.04804805);(121.02842,0.06406406);(123.04802,0.0980981);(126.03021,0.05305305);(127.02073,0.05705706);(127.04063,0.03903904);(127.05374,0.06406406);(137.01855,0.05505506);(139.15266,0.07507508);(148.01578,0.06206206);(149.02019,0.04604605);(151.03673,0.10710711);(153.01857,1.0);(154.00624,0.15315315);(154.02266,0.05905906);(160.05275,0.07807808);(163.03223,0.06806807);(177.061,0.04104104);(191.05481,0.05505506);(199.03963,0.04104104);(201.05798,0.05705706);(201.0704,0.04304304);(202.06271,0.05905906);(204.05322,0.09109109);(217.05658,0.12312312);(228.02597,0.04304304);(228.037,0.11011011);(228.05406,0.04604605);(229.02908,0.04804805);(229.04564,0.15315315);(229.0565,0.10710711);(231.02733,0.08908909);(231.04724,0.18318318);(245.03261,0.1001001);(245.05002,0.22822823);(246.04437,0.04604605);(271.04758,0.03903904);(273.03592,0.18318318);(273.0509,0.16216216);(274.03217,0.11211211);(274.04361,0.13013013);(275.06433,0.04304304);(284.01691,0.05905906);(284.03528,0.14214214);(285.01456,0.04604605);(285.04001,0.14614615);(286.05853,0.08708709);(288.06686,0.07107107);(302.04239,0.3973974);(317.06674,0.27927928);(389.33276,0.03903904)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(97.028,0.01);(127.042,0.015);(145.048,0.012);(165.025,0.013);(229.054,0.011);(274.038,0.027);(274.053,0.01);(285.048,0.013);(302.038,0.054);(304.048,0.014);(304.068,0.01);(317.026,0.021);(317.043,0.04);(317.066,1.0);(318.062,0.066);(318.072,0.16);(319.058,0.023);(319.082,0.049);(329.07,0.016);(479.109,0.024);(479.135,0.018)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(276.33,0.014);(317.03,0.014);(317.065,1.0);(317.123,0.012);(317.44,0.013);(318.055,0.032);(318.069,0.13);(318.08,0.045);(319.066,0.018);(319.082,0.017);(461.091,0.01);(479.119,0.272)
LC-MS/MSLC-ESI-QTOFPositivemediumView Spectrum(85.027,0.076);(85.035,0.017);(127.04,0.011);(135.049,0.016);(145.046,0.013);(175.809,0.023);(229.065,0.014);(231.032,0.011);(264.744,0.011);(267.029,0.013);(285.048,0.025);(286.036,0.012);(286.061,0.012);(302.044,0.022);(317.011,0.028);(317.068,1.0);(318.028,0.013);(318.068,0.255);(319.065,0.01);(319.091,0.014);(322.474,0.013);(329.057,0.016);(329.084,0.011)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(69.032,0.07);(87.044,0.088);(92.026,0.081);(93.03,0.098);(93.037,0.147);(97.029,0.077);(99.043,0.06);(109.031,0.137);(121.03,0.186);(126.028,0.088);(133.032,0.102);(139.033,0.102);(139.042,0.116);(151.037,0.211);(153.018,1.0);(164.793,0.112);(200.045,0.063);(201.053,0.172);(211.028,0.07);(224.359,0.07);(228.039,0.196);(229.046,0.074);(229.058,0.182);(230.051,0.081);(245.032,0.095);(245.043,0.123);(246.049,0.154);(246.06,0.235);(257.04,0.07);(260.018,0.07);(273.03,0.337);(274.045,0.677);(280.743,0.06);(284.026,0.172);(284.041,0.091);(285.038,0.126);(301.045,0.116);(302.034,0.14);(302.043,0.179);(302.06,0.368);(313.077,0.088);(315.048,0.088);(317.056,0.137);(317.074,0.14);(318.046,0.06);(318.072,0.158);(368.032,0.063)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(85.029,0.03);(127.033,0.014);(127.041,0.011);(257.054,0.011);(274.05,0.016);(276.059,0.011);(285.047,0.016);(302.027,0.014);(302.045,0.08);(303.052,0.011);(316.989,0.012);(317.021,0.017);(317.067,1.0);(318.068,0.251);(319.075,0.04);(479.111,0.048);(479.137,0.013)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(317.018,0.018);(317.034,0.021);(317.066,1.0);(318.069,0.174);(319.062,0.017);(319.078,0.011);(479.117,0.232)
LC-MS/MSLC-ESI-QTOFPositivemediumView Spectrum(85.025,0.02);(97.028,0.018);(98.032,0.01);(120.019,0.012);(127.038,0.014);(139.044,0.011);(153.02,0.011);(285.034,0.018);(302.036,0.035);(302.046,0.026);(317.001,0.028);(317.035,0.031);(317.065,1.0);(318.049,0.016);(318.068,0.098);(318.081,0.062);(319.083,0.03)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(69.032,0.1);(85.033,0.142);(92.027,0.185);(93.028,0.046);(93.036,0.05);(99.036,0.057);(109.028,0.059);(111.002,0.048);(119.003,0.048);(121.028,0.064);(123.048,0.098);(126.03,0.053);(127.021,0.057);(127.041,0.039);(127.054,0.064);(137.019,0.055);(139.153,0.075);(148.016,0.062);(149.02,0.046);(151.037,0.107);(153.019,1.0);(154.006,0.153);(154.023,0.059);(160.053,0.078);(163.032,0.068);(177.061,0.041);(191.055,0.055);(199.04,0.041);(201.058,0.057);(201.07,0.043);(202.063,0.059);(204.053,0.091);(217.057,0.123);(228.026,0.043);(228.037,0.11);(228.054,0.046);(229.029,0.048);(229.046,0.153);(229.056,0.107);(231.027,0.089);(231.047,0.183);(245.033,0.1);(245.05,0.228);(246.044,0.046);(271.048,0.039);(273.036,0.183);(273.051,0.162);(274.032,0.112);(274.044,0.13);(275.064,0.043);(284.017,0.059);(284.035,0.142);(285.015,0.046);(285.04,0.146);(286.059,0.087);(288.067,0.071);(302.042,0.397);(317.067,0.279);(389.333,0.039)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(85.022,0.01);(145.049,0.013);(274.042,0.016);(285.043,0.027);(302.038,0.078);(317.039,0.021);(317.067,1.0);(318.07,0.145);(341.061,0.01);(479.092,0.018);(479.128,0.046)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(202.912,0.01);(317.065,1.0);(318.068,0.222);(319.077,0.027);(479.09,0.036);(479.121,0.249)
LC-MS/MSLC-ESI-QTOFPositivemediumView Spectrum(61.028,0.012);(85.017,0.013);(85.026,0.013);(127.048,0.011);(285.011,0.01);(285.036,0.014);(302.03,0.021);(302.054,0.058);(317.066,1.0);(318.035,0.011);(318.069,0.173);(319.075,0.042)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(57.035,0.062);(69.034,0.077);(79.629,0.036);(82.769,0.104);(85.024,0.038);(85.029,0.038);(87.668,0.041);(92.024,0.07);(93.032,0.139);(96.016,0.081);(97.027,0.072);(117.026,0.051);(121.029,0.051);(123.021,0.079);(126.028,0.064);(126.042,0.051);(127.04,0.045);(133.027,0.053);(137.025,0.062);(139.017,0.047);(145.0,0.07);(151.038,0.122);(153.019,1.0);(154.028,0.179);(155.047,0.094);(165.021,0.102);(179.091,0.045);(187.976,0.094);(200.05,0.075);(201.052,0.051);(203.031,0.034);(203.04,0.075);(213.055,0.06);(217.041,0.087);(218.031,0.066);(218.064,0.043);(228.035,0.064);(228.043,0.26);(229.054,0.301);(229.064,0.147);(229.443,0.038);(230.051,0.043);(231.029,0.07);(232.042,0.049);(233.046,0.036);(235.807,0.047);(243.029,0.041);(245.037,0.055);(245.05,0.19);(246.032,0.098);(246.045,0.122);(246.057,0.119);(247.048,0.075);(257.007,0.096);(257.042,0.186);(258.052,0.22);(261.853,0.036);(271.816,0.047);(273.019,0.081);(273.035,0.149);(274.027,0.062);(274.049,0.454);(275.044,0.102);(284.039,0.134);(285.039,0.156);(286.063,0.068);(289.064,0.087);(301.021,0.049);(301.038,0.043);(302.032,0.32);(302.047,0.079);(303.053,0.053);(317.01,0.055);(317.061,0.092);(317.073,0.217);(319.073,0.062)
LC-MS/MS ESI- LC-Q-TOF/MSNegativemediumView Spectrum(151.004,0.039);(242.0237,0.034);(243.0302,0.679);(257.0467,0.295);(270.0189,0.069);(271.0255,0.762);(285.0414,0.663);(286.0503,0.216);(299.0214,0.256);(300.0293,0.137);(314.044,0.999);(315.0536,0.127);(477.1033,0.03)
LC-MS/MS ESI- LC-Q-TOF/MSPositivelowView Spectrum(85.0297,0.076);(97.0295,0.025);(153.0202,0.078);(229.0512,0.038);(257.0462,0.026);(273.0404,0.02);(274.0499,0.039);(285.0418,0.045);(302.0441,0.13);(317.066,0.999);(479.1189,0.021)
LC-MS/MS ESI- LC-Q-TOF/MSNegativelowView Spectrum(199.0435,0.094);(242.0267,0.21);(243.034,0.551);(257.0509,0.18);(270.0224,0.193);(271.0299,0.544);(285.0459,0.329);(299.0264,0.138);(314.0474,0.672);(315.0584,0.13);(477.1033,0.999)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(43.01838972,0.8159766915);(73.0289544,0.7435631259);(85.0289544,0.391404232);(103.0395191,0.9881937499);(105.0551691,0.3697982902);(125.0602545,0.4748766975);(133.0500838,0.5431174866);(145.0500838,0.5668400315);(161.0449984,0.3817169124);(163.0606485,3.018223604);(285.039913,0.6704256909);(287.0555631,0.533395018);(299.0555631,1.616682063);(299.0555631,0.6257056381);(301.0348276,2.03539794);(301.0712131,1.527695623);(315.0504777,0.7076681963);(317.0661278,38.12664868);(321.0974279,0.4892966694);(323.1130779,0.4895752063);(325.128728,0.4895752063);(355.0665217,0.3279324201);(387.0716071,0.3224144149);(417.0821717,0.433100659);(443.0978218,1.228415371);(443.0978218,0.5538710568);(447.0927364,0.540220573);(449.1083865,0.3712389808);(461.1083865,5.140250729);(461.1083865,12.83895219);(479.1189512,22.63782685)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(43.01838972,1.774786116);(45.03403978,0.7122446627);(55.01838972,0.359977075);(73.0289544,0.3361445234);(125.0602545,0.49051564);(145.0500838,3.204217572);(147.0657338,0.4473999588);(153.0187836,0.5255795287);(163.0606485,3.679901154);(195.0293483,0.3628981347);(261.039913,0.3514251814);(273.039913,0.3331304324);(275.0555631,0.4892043429);(285.039913,5.351405393);(287.0555631,10.28869428);(289.0712131,0.4194696475);(299.0555631,6.124701857);(299.0555631,3.670445401);(301.0348276,5.799933853);(301.0712131,0.9681262881);(315.0504777,1.73585267);(317.0661278,43.38833288);(357.0610424,0.4118305607);(417.0821717,0.3976630675);(443.0978218,1.087869986);(443.0978218,0.4026163111);(447.0927364,0.4089818741);(449.1083865,0.5454319821);(461.1083865,1.612538655);(461.1083865,2.277825818);(479.1189512,2.040855151)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(43.01838972,5.89009204);(45.03403978,1.255070345);(59.01330434,1.023305586);(71.01330434,0.917874053);(73.0289544,1.36979222);(85.0289544,0.9461847795);(87.00821896,2.283609431);(89.02386902,1.384098044);(101.023869,1.137663611);(103.0395191,1.393840699);(137.023869,4.730750757);(137.0602545,4.529471032);(145.0500838,2.395881124);(147.0657338,2.554458875);(151.0395191,3.306264339);(153.0187836,6.44972013);(155.0344337,1.038970503);(207.0293483,0.9114095869);(245.0449984,2.392748814);(261.0762985,1.622350045);(273.039913,1.203665016);(275.0555631,0.9172813836);(285.039913,5.013157243);(287.0555631,3.725484387);(299.0555631,7.649402349);(299.0555631,3.084766958);(301.0348276,12.2166085);(301.0712131,2.288392415);(315.0504777,1.761363106);(317.0661278,13.59516857);(419.0978218,1.011154056)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(43.01838972,0.7994093528);(45.03403978,0.4751410672);(59.01330434,0.8432195386);(71.01330434,0.5353802396);(73.0289544,1.364173859);(85.0289544,0.6534908004);(89.02386902,2.462749402);(103.0395191,3.112526286);(119.0344337,0.6129454116);(123.0446045,1.0516081);(133.0500838,2.094448614);(161.023869,0.5491211936);(161.0449984,1.670558671);(297.039913,1.055391042);(299.0191776,2.469311578);(315.0504777,23.72879003);(325.055957,1.702532778);(339.0504777,0.5222458373);(341.0872571,0.6855737102);(353.0508716,0.657280308);(357.0610424,1.830724997);(373.055957,1.108675147);(387.0716071,0.8281911046);(403.0665217,0.4327326133);(445.0770864,0.6003158044);(447.0927364,0.4933287595);(447.0927364,1.283299149);(459.0927364,0.4990183165);(459.0927364,8.074163352);(461.072001,0.4934594365);(477.1033011,37.3101935)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(43.01838972,2.934467189);(45.03403978,1.008703888);(59.01330434,1.349046082);(71.01330434,0.7060385764);(73.0289544,3.048821968);(101.023869,0.8014453865);(103.0395191,1.262503374);(123.0446045,0.7958830115);(131.0344337,0.826695779);(133.0500838,1.094064613);(151.0031336,0.8319657772);(161.0449984,1.677165416);(259.0242629,3.833406019);(259.0606485,1.239298444);(273.039913,1.378863617);(283.0242629,3.208425866);(285.039913,2.043428639);(297.039913,2.712846635);(299.0191776,15.03465349);(299.0555631,1.271704759);(313.0348276,1.039537171);(315.0504777,31.84273555);(357.0610424,1.669225579);(373.055957,1.365687646);(387.0716071,0.9352553467);(445.0770864,1.174498022);(447.0927364,1.594685007);(459.0927364,1.570516139);(459.0927364,4.888899962);(461.072001,1.62951492);(477.1033011,5.23001613)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,2.78817987);(43.01838972,5.803568159);(45.03403978,1.68070839);(56.99765427,1.310019652);(59.01330434,2.938701167);(71.01330434,1.291131984);(73.0289544,1.71546548);(107.0133043,1.617659809);(109.0289544,1.206747773);(125.023869,2.760481367);(131.0344337,0.9850853105);(135.008219,4.007755203);(151.0031336,2.48177373);(161.0449984,1.409386472);(163.0395191,1.331286528);(217.0500838,0.9649970352);(229.0136983,1.28832103);(254.9929628,0.9431180582);(255.0293483,1.149199376);(257.0086129,1.584898377);(259.0242629,1.011726715);(259.0242629,1.339279255);(259.0606485,1.902498252);(271.0242629,1.569156722);(273.039913,3.22393251);(283.0242629,3.743140795);(285.039913,6.240787186);(297.039913,2.519338651);(299.0191776,21.70791742);(313.0348276,2.789222076);(315.0504777,14.69451564)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(315.05102,2.0);(477.10384,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(314.04319,26.0);(315.05102,30.0);(477.10384,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(151.00367,7.0);(255.02989,17.0);(285.04045,14.0);(314.04319,100.0);(315.05102,49.0);(477.10384,17.0)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(317.06557,100.0);(479.1184,29.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(317.06557,100.0);(479.1184,100.0)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(85.0284,7.0);(317.06557,100.0)

Food Sources

NameGroup
StrawberryFruit, Berries PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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